3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one

C24H26FN5O2 — CID 90800827

IUPAC3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCN(C)CCCOc1ccc(Cc2cc(/N=C/C3C(=O)Nc4cc(F)ccc43)n[nH]2)cc1
InChIInChI=1S/C24H26FN5O2/c1-30(2)10-3-11-32-19-7-4-16(5-8-19)12-18-14-23(29-28-18)26-15-21-20-9-6-17(25)13-22(20)27-24(21)31/h4-9,13-15,21H,3,10-12H2,1-2H3,(H,27,31)(H,28,29)/b26-15+
InChIKeyDARAFTHHWMANDG-CVKSISIWSA-N
MW435.50 g/mol
LogP3.91
Rot. Bonds9

About 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one

3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 90800827) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID90800827
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESCN(C)CCCOc1ccc(Cc2cc(/N=C/C3C(=O)Nc4cc(F)ccc43)n[nH]2)cc1
InChIInChI=1S/C24H26FN5O2/c1-30(2)10-3-11-32-19-7-4-16(5-8-19)12-18-14-23(29-28-18)26-15-21-20-9-6-17(25)13-22(20)27-24(21)31/h4-9,13-15,21H,3,10-12H2,1-2H3,(H,27,31)(H,28,29)/b26-15+
InChIKeyDARAFTHHWMANDG-CVKSISIWSA-N
XLogP3.91
TPSA82.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90873924
6-fluoro-3-[[4-[2-methoxyethyl(propyl)amino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91166407
3-[[4-[1-(dimethylamino)propan-2-ylamino]-3-fluorophenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91402105
5-fluoro-3-[[5-(furan-2-yl)-1H-pyrazol-3-yl]iminomethyl]-1,3-dihydroindol-2-one
CID 91485494
1-methyl-N-[4-[[3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]imidazole-2-carboxamide
CID 123173938
3-amino-6-[2-(dimethylamino)ethoxy]-1,3-dihydroindol-2-one
CID 63369833
3-[[4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-3-methylphenyl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90718823
2,5-dimethyl-N-[4-[[3-[(5-methyl-1H-pyrazol-3-yl)iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]pyrazole-3-carboxamide
CID 123413258
N-[4-[2-(dimethylamino)ethoxy]phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 87006911
3-[[4-[3-(dimethylamino)propylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90910152
6-[2-(dimethylamino)ethoxy]-3-(ethylamino)-1,3-dihydroindol-2-one
CID 63369857
6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90748997

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one (CID 90800827) is 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is CN(C)CCCOc1ccc(Cc2cc(/N=C/C3C(=O)Nc4cc(F)ccc43)n[nH]2)cc1.
What is the InChIKey of 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is DARAFTHHWMANDG-CVKSISIWSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-30(2)10-3-11-32-19-7-4-16(5-8-19)12-18-14-23(29-28-18)26-15-21-20-9-6-17(25)13-22(20)27-24(21)31/h4-9,13-15,21H,3,10-12H2,1-2H3,(H,27,31)(H,28,29)/b26-15+.
What are the key properties of 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one?
3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 435.50 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1H-pyrazol-3-yl]iminomethyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90800827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).